Dataset
QM_hamiltonian_nature_2019
Download Dataset XYZ file
| Name | QM_hamiltonian_nature_2019 |
|---|---|
| Extended ID | QM_hamiltonian_nature_2019_SchuttGasteggerTkatchenkoMullerMaurer__DS_1g1opovu29qj_0 |
| Description | ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. |
| Authors |
Kristof T. Schütt Michael Gastegger Alexandre Tkatchenko Klaus-Robert Müller Reinhard J. Maurer |
| Elements |
C (29.39%) H (47.07%) N (6.76%) O (16.78%) |
| Number of Data Objects | 91,977 |
| Number of Configurations | 91,977 |
| Number of Atoms | 887,799 |
| Links |
http://quantum-machine.org/datasets/ https://doi.org/10.1038/s41467-019-12875-2 |
| Configuration Sets by Name |
QM_Hamiltonian_water — All water configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set QM_Hamiltonian_ethanol_dft — All ethanol dft configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set QM_Hamiltonian_malondialdehyde — All malondialdehyde configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set QM_Hamiltonian_uracil — All uracil configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set |
| Configuration Sets by ID |
CS_3kpcpq179bwg_0 CS_b9rdnql4q2ap_0 CS_9jr09wxy7gzl_0 CS_1xzb0dr1jr1y_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_1g1opovu29qj_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.